PubChemLite - Chembl209585 (C31H32N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=CC(=C3)NC(=O)C(=O)C4=CC(=CC=C4)OC)OC5CCCC5

InChI

InChI=1S/C31H32N2O6/c1-37-26-12-5-7-21(15-26)30(35)31(36)32-23-8-6-9-24(18-23)33-19-22(17-29(33)34)20-13-14-27(38-2)28(16-20)39-25-10-3-4-11-25/h5-9,12-16,18,22,25H,3-4,10-11,17,19H2,1-2H3,(H,32,36)/t22-/m0/s1

InChIKey

PWBFGVJRAOQFDU-QFIPXVFZSA-N

Compound name

N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-(3-methoxyphenyl)-2-oxoacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.23328	224.7
[M+Na]+	551.21522	226.1
[M-H]-	527.21872	238.7
[M+NH4]+	546.25982	230.4
[M+K]+	567.18916	222.6
[M+H-H2O]+	511.22326	213.7
[M+HCOO]-	573.22420	241.9
[M+CH3COO]-	587.23985	247.8
[M+Na-2H]-	549.20067	216.7
[M]+	528.22545	224.7
[M]-	528.22655	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.23328

224.7

[M+Na]+

551.21522

226.1

[M-H]-

527.21872

238.7

[M+NH4]+

546.25982

230.4

[M+K]+

567.18916

222.6

[M+H-H2O]+

511.22326

213.7

[M+HCOO]-

573.22420

241.9

[M+CH3COO]-

587.23985

247.8

[M+Na-2H]-

549.20067

216.7

[M]+

528.22545

224.7

[M]-

528.22655

224.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl209585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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